Setup generation¶
The generation of setups, starts from a spin-paired atomic all-electron calculation with spherical symmetry.
All-electron calculations for spherical atoms¶
This is done by the gpaw.atom.all_electron.AllElectron
class. The
all-electron wave functions are defined as:
The \(u_{n\ell}(r)\) functions are stored in an attribute u_j
of the
AllElectron
object. The u_j
member/attribute is an ndarray
with shape (nj, N)
, where
nj
is the number of states (1s, 2s, 2p, …) and N
is the
number of radial grid points.
Tip
All-electron calculations can be done with the gpaw-setup
program like this:
$ gpaw-setup -a Cu
Try gpaw-setup -h
for more options.
-
class
gpaw.atom.all_electron.
AllElectron
(symbol, xcname='LDA', scalarrel=True, corehole=None, configuration=None, nofiles=True, txt='-', gpernode=150, orbital_free=False, tw_coeff=1.0)[source]¶ Object for doing an atomic DFT calculation.
Do an atomic DFT calculation.
Example:
a = AllElectron('Fe') a.run()
Generation of setups¶
The following parameters define a setup:
name |
description |
example |
---|---|---|
|
Froze core |
|
|
Cutoff radius/radii for projector functions |
|
|
Extra non-bound projectors |
|
|
Zero-potential |
|
|
Fourier-filtering parameters |
|
|
Cutoff radius for compensation charges |
|
The default (LDA) sodium setup can be generated with the command gpaw-setup Na
,
which will use default parameters from the file
gpaw/atom/generator.py
.
See Exchange-Correlation functional for other functionals.
Using your own setups¶
The setups you generate must be placed in a directory which is included in
the environment variable GPAW_SETUP_PATH
in order for GPAW to
find them. If you want to use the setups in your local directory, add the
following lines to the beginning of your Python script:
from gpaw import setup_paths
setup_paths.insert(0, '.')
You can also override the environment variable GPAW_SETUP_PATH
so
that it lists the local directory first and the regular entries afterwards.
If you use bash, GPAW_SETUP_PATH
can be temporarily modified
while you run GPAW with the single command:
GPAW_SETUP_PATH=.:$GPAW_SETUP_PATH python3 script.py
or if you are using csh or tcsh, you have to first run setenv
and then
GPAW:
setenv GPAW_SETUP_PATH .:$GPAW_SETUP_PATH&& python3 script.py